ergo
grid_stream.h File Reference

Streaming grid generator. More...

#include "sparse_matrix.h"
#include "grid_params.h"

Go to the source code of this file.

Functions

ErgoGridStreamgrid_stream_new (const struct Dft::GridParams &ggs, const GridGenMolInfo &molInfo)
 Creates the grid object. More...
 
void grid_stream_set_sparse_pattern (ErgoGridStream *stream, Dft::SparsePattern *pattern)
 
unsigned grid_stream_generate (ErgoGridStream *stream, const char *fname, int noOfThreads)
 Generate grid for given molecule. More...
 
void grid_stream_free (ErgoGridStream *stream)
 

Detailed Description

Streaming grid generator.

Function Documentation

◆ grid_stream_free()

void grid_stream_free ( ErgoGridStream stream)

◆ grid_stream_generate()

unsigned grid_stream_generate ( ErgoGridStream stream,
const char *  fname,
int  noOfThreads 
)

Generate grid for given molecule.

Parameters
streamThe grid object.
fnameThe file name the grid is to be saved to.
noOfThreadsthe number of threads that are supposed to be created and used for the grid generation.

References Dft::GridParams::angmax, Dft::GridParams::angmin, do_output(), Dft::GridParams::GC2, ErgoGridStream::gsSettings, Dft::GridParams::LMG, LOG_AREA_DFT, LOG_CAT_INFO, Util::TimeMeter::print(), Dft::GridParams::radialGridScheme, Dft::GridParams::radint, and Dft::GridParams::TURBO.

Referenced by grid_open_stream(), grid_test_scaling(), and main().

◆ grid_stream_new()

ErgoGridStream* grid_stream_new ( const struct Dft::GridParams gss,
const GridGenMolInfo molInfo 
)

Creates the grid object.

The Settings object must have longer lifetime than the grid itself - its content is not copied.

References Dft::GridParams::GC2, Dft::GridParams::LMG, Dft::GridParams::radialGridScheme, and Dft::GridParams::TURBO.

Referenced by grid_open_stream(), grid_test_scaling(), and main().

◆ grid_stream_set_sparse_pattern()

void grid_stream_set_sparse_pattern ( ErgoGridStream stream,
Dft::SparsePattern *  pattern 
)